Compound Detail
CHEMBL4469752
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4469752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRUVLDILTYCIKH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
457.0
MW (Da)
4.30
ALogP
6
HBA
2
HBD
83.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII CHEMBL3991 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Prothrombin CHEMBL204 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Coagulation factor IX CHEMBL2016 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII | IC50 | = | 4.7 | nM | 8.33 | Inhibition of human factor 7a preincubated for 30 mins followed by substrate add... | 30446438 |
| Coagulation factor X | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins... | 30446438 |
| Prothrombin | IC50 | = | 7.1 | nM | 8.15 | Inhibition of human recombinant thrombin expressed in HEK293 cells using S-2238 ... | 30446438 |
| Trypsin | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human trypsin preincubated for 30 mins followed by substrate addit... | 30446438 |
| Coagulation factor IX | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human factor 9a preincubated for 30 mins followed by substrate add... | 30446438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30446438 | 10.1016/j.bmc.2018.09.012 | Unchecked | 4 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Plasma | 2 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Prothrombin | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Coagulation factor VII | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Coagulation factor IX | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Trypsin | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine